Related papers: Electrostatic potential profiles of molecular cond…
Carbon nanotube networks are one of the candidate materials to function as malleable, transparent, conducting films, with the technologically promising application of being used as flexible electronic displays. Nanotubes disorderly…
We study one-electron tunneling through atomic-scale one-dimensional wires in the presence of coherent electron-phonon (e-ph) coupling. We use a full quantum model for the e-ph interaction within the wire with open boundary conditions. We…
Two dimensional electric potential maps based on voltage detection in conducting paper are common practice in many physics courses in college. Most frequently, students work on `capacitor-like' geometries with current flowing between two…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We present a theoretical study of the transport properties of magnetic point contacts under bias. Our calculations are based on the Keldish's non-equilibrium Green's function formalism combined with a self-consistent empirical tight-binding…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
We study electron transport in polycyclic hydrocarbon molecules attached to two semi-infinite one-dimensional metallic electrodes by the use of Green's function formalism. Parametric calculations based on the tight-binding framework are…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…
If the factors controlling the decay in single-molecule electrical conductance G with molecular length L could be understood and controlled, then this would be a significant step forward in the design of high-conductance molecular wires.…
Electronic transport in a model molecular device coupled to local phonon modes is theoretically analyzed. The method allows for obtaining an accurate approximation of the system's quantum state irrespective of the electron and phonon energy…
The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…
Ionic transport in nano- to sub-nano-scale pores is highly dependent on translocation barriers and potential wells. These features in the free-energy landscape are primarily the result of ion dehydration and electrostatic interactions. For…
We investigate electron transport through a finite two dimensional mesoscopic periodic potential, consisting of an array of lateral quantum dots with electron density controlled by a global top gate. We observe a transition from an…
Conducting submicron particles are well-suited as filler particles in non-conducting polymer matrices to obtain a conducting composite with a low percolation threshold. Going to nanometer-sized filler particles imposes a restriction to the…
Notwithstanding the discreteness of metallic constrictions, it is shown that the finite elasticity of stable, single-atom gold constrictions allows for a continuous and reversible change in conductance, thereby enabling observation of…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
Two overall neutral surfaces with positive and negative charged domains ("patches") have been shown in recent experiments to exhibit long-range attraction when immersed in an ionic solution. Motivated by the experiments, we calculate…
A molecular dynamics (MD) simulation is used to quantitatively analyze the induced membrane potential for an applied external field varied between 0.4 V/nm to 2.0 V/nm. The change in the electrostatic potential in the DPPC is directly…
We study the electrical conductivity in a nodal-line semimetal with charged impurities. The screening of the Coulomb potential in this system is qualitatively different from what is found in conventional metals or semiconductors, with the…